1-(2,2-difluoroethyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide

C15H27F2N5O2S — CID 99823671

IUPAC1-(2,2-difluoroethyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide
SMILESCC(C)[C@H](CNS(=O)(=O)c1cnn(CC(F)F)c1)N1CCN(C)CC1
InChIInChI=1S/C15H27F2N5O2S/c1-12(2)14(21-6-4-20(3)5-7-21)9-19-25(23,24)13-8-18-22(10-13)11-15(16)17/h8,10,12,14-15,19H,4-7,9,11H2,1-3H3/t14-/m0/s1
InChIKeyIVTMOLZNDTVETN-AWEZNQCLSA-N
MW379.48 g/mol
LogP0.70
Rot. Bonds8

About 1-(2,2-difluoroethyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide

1-(2,2-difluoroethyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide (PubChem CID 99823671) has the molecular formula C15H27F2N5O2S and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide
PubChem CID99823671
Molecular FormulaC15H27F2N5O2S
Molecular Weight379.48 g/mol
Exact Mass379.19
IUPAC Name1-(2,2-difluoroethyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide
SMILESCC(C)[C@H](CNS(=O)(=O)c1cnn(CC(F)F)c1)N1CCN(C)CC1
InChIInChI=1S/C15H27F2N5O2S/c1-12(2)14(21-6-4-20(3)5-7-21)9-19-25(23,24)13-8-18-22(10-13)11-15(16)17/h8,10,12,14-15,19H,4-7,9,11H2,1-3H3/t14-/m0/s1
InChIKeyIVTMOLZNDTVETN-AWEZNQCLSA-N
XLogP0.70
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-(2,2-difluoroethyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide (CID 99823671) is 1-(2,2-difluoroethyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide is CC(C)[C@H](CNS(=O)(=O)c1cnn(CC(F)F)c1)N1CCN(C)CC1.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide?
The InChIKey is IVTMOLZNDTVETN-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H27F2N5O2S/c1-12(2)14(21-6-4-20(3)5-7-21)9-19-25(23,24)13-8-18-22(10-13)11-15(16)17/h8,10,12,14-15,19H,4-7,9,11H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-(2,2-difluoroethyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide?
1-(2,2-difluoroethyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide has a molecular weight of 379.48 g/mol, XLogP of 0.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 99823671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).